GENERAL INFO

Title: 000028658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1224.75037793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5416 2.5663 2.4916 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5301 -104.5245 -113.5807 3.5322 1.1225 6.5390

JOB |

Energies

Energy Value Units
SCF Done: -1224.75036159 Eh
Zero-point correction 0.213320 Eh
Thermal correction to Energy 0.229235 Eh
Thermal correction to Enthalpy 0.230179 Eh
Thermal correction to Gibbs Free Energy 0.166789 Eh
Sum of electronic and zero-point Energies -1224.537042 Eh
Sum of electronic and thermal Energies -1224.521127 Eh
Sum of electronic and thermal Enthalpies -1224.520183 Eh
Sum of electronic and thermal Free Energies -1224.583573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7976 3.2147 -1.4548 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7353 -99.4914 -116.7490 -3.4386 0.6649 -2.6330

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